mirror of https://github.com/QMCPACK/qmcpack.git
107 lines
5.2 KiB
XML
107 lines
5.2 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="qmc_long_kspace" series="0">
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<application name="qmcapp" role="molecu" class="serial" version="1.0"/>
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</project>
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<qmcsystem>
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<simulationcell>
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<parameter name="lattice" units="bohr">
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3.37316115 3.37316115 0.00000000
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0.00000000 3.37316115 3.37316115
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3.37316115 0.00000000 3.37316115
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</parameter>
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<parameter name="bconds">
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p p p
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</parameter>
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<parameter name="LR_dim_cutoff" > 15 </parameter>
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</simulationcell>
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<particleset name="e" random="yes">
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<group name="u" size="4" mass="1.0">
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<parameter name="charge" > -1 </parameter>
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<parameter name="mass" > 1.0 </parameter>
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</group>
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<group name="d" size="4" mass="1.0">
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<parameter name="charge" > -1 </parameter>
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<parameter name="mass" > 1.0 </parameter>
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</group>
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</particleset>
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<particleset name="ion0">
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<group name="C" size="2" mass="21894.7135906">
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<parameter name="charge" > 4 </parameter>
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<parameter name="valence" > 4 </parameter>
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<parameter name="atomicnumber" > 6 </parameter>
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<parameter name="mass" > 21894.7135906 </parameter>
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<attrib name="position" datatype="posArray" condition="0">
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0.00000000 0.00000000 0.00000000
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1.68658058 1.68658058 1.68658058
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</attrib>
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</group>
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</particleset>
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<wavefunction name="psi0" target="e">
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<determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
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<slaterdeterminant>
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<determinant id="updet" size="4">
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<occupation mode="ground" spindataset="0"/>
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</determinant>
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<determinant id="downdet" size="4">
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<occupation mode="ground" spindataset="0"/>
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</determinant>
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</slaterdeterminant>
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</determinantset>
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<jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
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<correlation elementType="C" size="8" cusp="0.0">
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<coefficients id="eC" type="Array">
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-0.3172516203 -0.2714551466 -0.2368308755 -0.1959509965 -0.149673524 -0.1006788799
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-0.05799436967 -0.02665568718
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</coefficients>
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</correlation>
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</jastrow>
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<jastrow type="Two-Body" name="J2" function="bspline" print="yes">
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<correlation speciesA="u" speciesB="u" size="8">
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<coefficients id="uu" type="Array">
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0.1565069657 0.09355554336 0.05545579912 0.03036465466 0.01435568497 0.006079234192
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0.002239268468 0.0004061168885
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</coefficients>
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</correlation>
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<correlation speciesA="u" speciesB="d" size="8">
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<coefficients id="ud" type="Array">
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0.3471853819 0.2358509257 0.1524282487 0.09492328518 0.05658982415 0.03179902398
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0.01573872491 0.006318590212
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</coefficients>
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</correlation>
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</jastrow>
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<jastrow type="kSpace" name="Jk" source="ion0">
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<correlation kc="4.0" type="One-Body" symmetry="cystal">
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<coefficients id="cG1" type="Array">
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0.1677864259 0.07820325644 -0.6566847458 -0.02628407681 -0.07400038353
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0.01567881686 0.03340956598 -0.02233451109
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</coefficients>
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</correlation>
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<correlation kc="4.0" type="Two-Body" symmetry="crystal">
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<coefficients id="cG2" type="Array">
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-0.7187512443 -0.4334973599 -0.04630107772 -0.01242607163 0.00287093506
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-0.003361327138
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</coefficients>
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</correlation>
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</jastrow>
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</wavefunction>
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<hamiltonian name="h0" type="generic" target="e">
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<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
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<pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
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<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
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<pseudo elementType="C" href="C.BFD.xml"/>
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</pairpot>
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<estimator type="flux" name="Flux"/>
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</hamiltonian>
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</qmcsystem>
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<qmc method="vmc" move="pbyp">
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="walkers" > 16 </parameter>
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<parameter name="blocks" > 1000 </parameter>
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<parameter name="steps" > 80 </parameter>
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<parameter name="subSteps" > 2 </parameter>
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<parameter name="timestep" > 0.3 </parameter>
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<parameter name="warmupSteps" > 100 </parameter>
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</qmc>
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</simulation>
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